1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one

C21H26FNO3 — CID 67560908

IUPAC1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one
SMILESCCC(CCC(C)(F)C(=O)c1ccc2nc3c(cc2c1)CCCO3)OC
InChIInChI=1S/C21H26FNO3/c1-4-17(25-3)9-10-21(2,22)19(24)14-7-8-18-16(12-14)13-15-6-5-11-26-20(15)23-18/h7-8,12-13,17H,4-6,9-11H2,1-3H3
InChIKeyXADLZSQSRAWTEH-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.68
Rot. Bonds7

About 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one

1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one (PubChem CID 67560908) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one
PubChem CID67560908
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one
SMILESCCC(CCC(C)(F)C(=O)c1ccc2nc3c(cc2c1)CCCO3)OC
InChIInChI=1S/C21H26FNO3/c1-4-17(25-3)9-10-21(2,22)19(24)14-7-8-18-16(12-14)13-15-6-5-11-26-20(15)23-18/h7-8,12-13,17H,4-6,9-11H2,1-3H3
InChIKeyXADLZSQSRAWTEH-UHFFFAOYSA-N
XLogP4.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one (CID 67560908) is 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one is CCC(CCC(C)(F)C(=O)c1ccc2nc3c(cc2c1)CCCO3)OC.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one?
The InChIKey is XADLZSQSRAWTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-4-17(25-3)9-10-21(2,22)19(24)14-7-8-18-16(12-14)13-15-6-5-11-26-20(15)23-18/h7-8,12-13,17H,4-6,9-11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one?
1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one has a molecular weight of 359.44 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-fluoro-5-methoxy-2-methylheptan-1-one is sourced from PubChem (CID 67560908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).